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BDBM50121422

E3L046121
Internal ID: BDB046121
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046121/BDB046121.sdf
Basic Properties
Compound ID
E3L046121
Internal ID
BDB046121
Molecular formula
C19H13Cl2NO4S
Molecular weight
422.289000
Exact mass
420.994234
XLogP
5.5844
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 300.00000000 nM
4 activity record(s) imported
InChIKey
RHNGSZQNJSTEEB-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(OCc2cccs2)cc1C(=O)O)c1ccc(Cl)cc1Cl
Aliases
BDBM50121422 (preferred) 2-[(2,4-Dichlorobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoic acid (source_name) BDBM50121422 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50121422 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50121422 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50121422 Open - 10.1016/s0960-894x(02)00791-6 PMID: 12443777
PubChem CID10295772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(OCc2cccs2)cc1C(=O)O)c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046121/BDB046121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046121/BDB046121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046121/BDB046121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046121/BDB046121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046121/BDB046121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121422 EC50 5000 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121422 Ki 25000 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121422 EC50 300 nM Moderate DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121422 Ki 400 nM Moderate DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1